Structure for 4-(para-Chlorophenyl)-4-hydroxypiperidine
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
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The Resolver thinks Mol
4-Piperidinol, 4-(4-chlorophenyl)-
NIST 06261315303D 1 1.00000 -1017.75529
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
4-Piperidinol, 4-(4-chlorophenyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-06-26"
cas.number:"39512-49-7"
synonyms:"4-Piperidinol, 4-(4-chlorophenyl)-\n4-(para-Chlorophenyl)-4-hydroxypiperidine"
method:"B3LYP/6-31G*"
dipole.moment:"3.0892 debye"
electronic.energy:"-1017.75529404 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n47.7220 0.5167\n63.1671 0.0828\n130.4848 0.4367\n145.8665 0.1410\n212.7006 1.0045\n238.9552 3.3156\n265.0200 0.7553\n308.4566 3.5821\n322.5550 21.7659\n355.7551 5.2128\n358.5750 71.0801\n376.1126 0.1853\n422.1744 1.2354\n446.9862 4.5518\n464.5101 23.3732\n469.4139 1.4673\n498.5762 10.0196\n552.4984 38.3371\n587.8540 1.2014\n605.1901 20.0907\n648.5991 0.8423\n734.9192 1.3966\n748.7882 8.6832\n805.4658 87.6748\n824.0475 2.7869\n836.2028 9.2230\n845.1378 31.7897\n878.9143 13.6814\n909.9200 12.8753\n933.2777 0.8835\n959.1819 1.2421\n970.9296 0.3286\n1009.4600 42.3157\n1030.8821 29.8274\n1051.3447 1.9754\n1062.9745 4.4043\n1098.8863 18.9912\n1114.1969 57.4869\n1126.8598 18.5797\n1134.0807 23.9958\n1152.7026 12.1416\n1174.3587 15.8702\n1193.8704 36.9127\n1216.3291 8.8783\n1222.3511 1.5458\n1249.3004 7.4101\n1264.2654 17.0341\n1323.7462 2.7274\n1339.8098 0.2528\n1342.4317 1.2192\n1366.9293 12.8174\n1374.3876 24.6262\n1390.5405 19.5554\n1415.7932 52.0642\n1443.0704 9.7465\n1455.4336 6.8469\n1496.1464 7.8589\n1502.2940 0.9147\n1519.6332 9.5051\n1528.4604 2.5353\n1542.2535 25.9689\n1542.7284 26.7893\n1627.7193 3.5293\n1654.8093 13.3202\n2944.4982 50.4532\n2959.8461 83.6748\n3036.4926 18.4612\n3047.6259 39.5870\n3075.5812 62.6034\n3083.6763 49.3700\n3100.2190 29.0592\n3107.9174 30.4414\n3211.3410 4.1916\n3216.2891 2.4318\n3226.1924 6.7531\n3233.9620 7.7968\n3498.2700 1.4731\n3717.8181 4.6320"
rotational.constants:"1.33454 GHz\n0.30993 GHz\n0.29257 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Jennifer Skerritt"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C39512497): 515 ms
reading 28 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
28 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
4-Piperidinol, 4-(4-chlorophenyl)-
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
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Frequency (cm-1)
Intensity (km/mol)
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Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2013-06-26 |
| Contributor(s): | Jennifer Skerritt |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1017.75529404 hartree |
| Dipole moment: | 3.0892 debye |
| Rotational constants: | 1.33454 GHz 0.30993 GHz 0.29257 GHz |